mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
Integration for DFT seems to be ok, but need to improve the angular part
This commit is contained in:
Emmanuel Giner
parent
83f77b61c8
commit
e50cfeee02
@ -18,7 +18,7 @@ IRPF90_FLAGS : --ninja --align=32
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 1 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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@ -50,7 +50,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
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# -xSSE2 : Valgrind needs a very simple x86 executable
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#
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[DEBUG]
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FC : -g -traceback
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FC : -g -traceback -fpe0
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FCFLAGS : -xSSE2 -C
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IRPF90_FLAGS : --openmp
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@ -1,11 +1,11 @@
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BEGIN_PROVIDER [integer, n_points_angular_grid]
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implicit none
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n_points_angular_grid = 18
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n_points_angular_grid = 51
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END_PROVIDER
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BEGIN_PROVIDER [integer, n_points_radial_grid]
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implicit none
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n_points_radial_grid = 10
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n_points_radial_grid = 1000
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END_PROVIDER
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@ -16,7 +16,30 @@ END_PROVIDER
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! weights and grid points for the integration on the angular variables on
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! the unit sphere centered on (0,0,0)
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END_DOC
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call cal_quad(n_points_aangular_grid, angular_quadrature_points,weights_angular_points)
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call cal_quad(n_points_angular_grid, angular_quadrature_points,weights_angular_points)
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END_PROVIDER
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BEGIN_PROVIDER [integer , m_knowles]
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implicit none
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BEGIN_DOC
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! value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
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END_DOC
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m_knowles = 3
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END_PROVIDER
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BEGIN_PROVIDER [double precision, grid_points_radial, (n_points_radial_grid)]
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&BEGIN_PROVIDER [double precision, dr_radial_integral]
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implicit none
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BEGIN_DOC
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! points in [0,1] to map the radial integral [0,\infty]
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END_DOC
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dr_radial_integral = 1.d0/dble(n_points_radial_grid-1)
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integer :: i
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do i = 1, n_points_radial_grid-1
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grid_points_radial(i) = (i-1) * dr_radial_integral
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enddo
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END_PROVIDER
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@ -27,46 +50,51 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_angular_grid
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implicit none
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integer :: i,j,k
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double precision :: dr,x_ref,y_ref,z_ref
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dr = 1.d0/dble(n_points_radial_grid-1)
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double precision :: knowles_function
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do i = 1, nucl_num
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x_ref = nucl_coord(i,1)
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y_ref = nucl_coord(i,2)
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z_ref = nucl_coord(i,3)
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do j = 1, n_points_radial_grid
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do k = 1, n_points_angular_grid
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grid_points_per_atom(1,k,j,i) = x_ref + angular_quadrature_points(k,1) * dr
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grid_points_per_atom(2,k,j,i) = y_ref + angular_quadrature_points(k,2) * dr
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grid_points_per_atom(3,k,j,i) = z_ref + angular_quadrature_points(k,3) * dr
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double precision :: x,r
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x = grid_points_radial(j) ! x value for the mapping of the [0, +\infty] to [0,1]
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r = knowles_function(alpha_knowles(int(nucl_charge(i))),m_knowles,x) ! value of the radial coordinate for the integration
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do k = 1, n_points_angular_grid ! explicit values of the grid points centered around each atom
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grid_points_per_atom(1,k,j,i) = x_ref + angular_quadrature_points(k,1) * r
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grid_points_per_atom(2,k,j,i) = y_ref + angular_quadrature_points(k,2) * r
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grid_points_per_atom(3,k,j,i) = z_ref + angular_quadrature_points(k,3) * r
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (nucl_num,n_points_angular_grid,n_points_radial_grid) ]
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BEGIN_PROVIDER [double precision, weight_functions_at_grid_points, (n_points_angular_grid,n_points_radial_grid,nucl_num) ]
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BEGIN_DOC
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! Weight function at grid points : w_n(r) according to the equation (22) of Becke original paper (JCP, 88, 1988)
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! the "n" discrete variable represents the nucleis (j=1,nucl_num)
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! the "n" discrete variable represents the nucleis which in this array is represented by the last dimension
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! and the points are labelled by the other dimensions
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END_DOC
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implicit none
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integer :: i,j,k,l,m
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double precision :: r(3)
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double precision :: accu,cell_function_becke
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double precision :: tmp_array(nucl_num)
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do j = 1, nucl_num
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do k = 1, n_points_radial_grid
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do l = 1, n_points_angular_grid
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r(1) = grid_points_per_atom(1,j,k,l)
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r(2) = grid_points_per_atom(2,j,k,l)
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r(3) = grid_points_per_atom(3,j,k,l)
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! run over all points in space
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do j = 1, nucl_num ! that are referred to each atom
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do k = 1, n_points_radial_grid !for each radial grid attached to the "jth" atom
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do l = 1, n_points_angular_grid ! for each angular point attached to the "jth" atom
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r(1) = grid_points_per_atom(1,l,k,j)
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r(2) = grid_points_per_atom(2,l,k,j)
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r(3) = grid_points_per_atom(3,l,k,j)
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accu = 0.d0
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do i = 1, nucl_num
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tmp_array(i) = cell_function_becke(r,i)
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do i = 1, nucl_num ! For each of these points in space, ou need to evaluate the P_n(r)
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! function defined for each atom "i" by equation (13) and (21) with k == 3
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tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
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! Then you compute the summ the P_n(r) function for each of the "r" points
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accu += tmp_array(i)
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enddo
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accu = 1.d0/accu
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do i = 1, nucl_num
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weight_functions_at_grid_points(i,j,k,l) = tmp_array(i)*accu
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enddo
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weight_functions_at_grid_points(l,k,j) = tmp_array(j) * accu
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enddo
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enddo
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enddo
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@ -80,22 +108,34 @@ END_PROVIDER
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integer :: i,j,k,l,m
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double precision :: contrib
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double precision :: r(3)
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double precision :: aos_array(ao_num)
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double precision :: aos_array(ao_num),mos_array(mo_tot_num)
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do j = 1, nucl_num
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do k = 1, n_points_radial_grid
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do l = 1, n_points_angular_grid
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r(1) = grid_points_per_atom(1,j,k,l)
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r(2) = grid_points_per_atom(2,j,k,l)
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r(3) = grid_points_per_atom(3,j,k,l)
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call give_all_aos_at_r(r,aos_array)
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one_body_dm_mo_alpha_at_grid_points(j,k,l) = 0.d0
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do i = 1, ao_num
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do m = 1, ao_num
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contrib = aos_array(i) * aos_array(m)
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one_body_dm_mo_alpha_at_grid_points(j,k,l) += one_body_dm_ao_alpha(i,m) * contrib
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one_body_dm_mo_beta_at_grid_points(j,k,l) += one_body_dm_ao_beta(i,m) * contrib
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enddo
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one_body_dm_mo_alpha_at_grid_points(l,k,j) = 0.d0
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one_body_dm_mo_beta_at_grid_points(l,k,j) = 0.d0
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r(1) = grid_points_per_atom(1,l,k,j)
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r(2) = grid_points_per_atom(2,l,k,j)
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r(3) = grid_points_per_atom(3,l,k,j)
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! call give_all_aos_at_r(r,aos_array)
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! do i = 1, ao_num
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! do m = 1, ao_num
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! contrib = aos_array(i) * aos_array(m)
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! one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_ao_alpha(i,m) * contrib
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! one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_ao_beta(i,m) * contrib
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! enddo
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! enddo
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call give_all_mos_at_r(r,mos_array)
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do i = 1, mo_tot_num
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do m = 1, mo_tot_num
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contrib = mos_array(i) * mos_array(m)
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one_body_dm_mo_alpha_at_grid_points(l,k,j) += one_body_dm_mo_alpha(i,m) * contrib
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one_body_dm_mo_beta_at_grid_points(l,k,j) += one_body_dm_mo_beta(i,m) * contrib
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -5,7 +5,7 @@ double precision function step_function_becke(x)
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integer :: i,n_max_becke
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step_function_becke = f_function_becke(x)
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n_max_becke = 2
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n_max_becke = 3
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do i = 1, n_max_becke
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step_function_becke = f_function_becke(step_function_becke)
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enddo
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@ -3,46 +3,108 @@
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implicit none
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double precision :: accu
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integer :: i,j,k,l
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integer :: m_param_knowles
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double precision :: dx,x
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integer :: n_pt_int_radial
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double precision :: x
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double precision :: integrand(n_points_angular_grid), weights(n_points_angular_grid)
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double precision :: f_average_angular_alpha,f_average_angular_beta
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double precision :: derivative_knowles_function,knowles_function
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n_pt_int_radial = 10
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dx = 1.d0/dble(n_pt_int_radial-1)
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x = 0.d0
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m_param_knowles = 3
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do j = 1, nucl_num
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integral_density_alpha_knowles_becke_per_atom(j) = 0.d0
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do i = 1, n_points_radial_grid
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! Angular integration
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f_average_angular_alpha = 0.d0
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f_average_angular_beta = 0.d0
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do k = 1, n_points_angular_grid
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f_average_angular_alpha += weights_angular_points(k) * one_body_dm_mo_alpha_at_grid_points(k,i,j) * weight_functions_at_grid_points(k,i,j)
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f_average_angular_beta += weights_angular_points(k) * one_body_dm_mo_beta_at_grid_points(k,i,j) * weight_functions_at_grid_points(k,i,j)
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! Run over all nuclei in order to perform the Voronoi partition
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! according ot equation (6) of the paper of Becke (JCP, (88), 1988)
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! Here the m index is referred to the w_m(r) weight functions of equation (22)
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! Run over all points of integrations : there are
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! n_points_radial_grid (i) * n_points_angular_grid (k)
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do j = 1, nucl_num
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integral_density_alpha_knowles_becke_per_atom(j) = 0.d0
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integral_density_beta_knowles_becke_per_atom(j) = 0.d0
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do i = 1, n_points_radial_grid
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! Angular integration over the solid angle Omega for a FIXED angular coordinate "r"
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f_average_angular_alpha = 0.d0
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f_average_angular_beta = 0.d0
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do k = 1, n_points_angular_grid
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f_average_angular_alpha += weights_angular_points(k) * one_body_dm_mo_alpha_at_grid_points(k,i,j) * weight_functions_at_grid_points(k,i,j)
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f_average_angular_beta += weights_angular_points(k) * one_body_dm_mo_beta_at_grid_points(k,i,j) * weight_functions_at_grid_points(k,i,j)
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enddo
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!
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x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
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double precision :: contrib_integration
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! print*,m_knowles
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contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x) &
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*knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2
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integral_density_alpha_knowles_becke_per_atom(j) += contrib_integration *f_average_angular_alpha
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integral_density_beta_knowles_becke_per_atom(j) += contrib_integration *f_average_angular_beta
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enddo
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integral_density_alpha_knowles_becke_per_atom(j) *= dr_radial_integral
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integral_density_beta_knowles_becke_per_atom(j) *= dr_radial_integral
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enddo
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integral_density_alpha_knowles_becke_per_atom(j) += derivative_knowles_function(alpha,m_param_knowles,x) &
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*knowles_function(alpha,m_param_knowles,x)**2 &
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*f_average_angular_alpha
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x += dx
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enddo
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integral_density_alpha_knowles_becke_per_atom(j) *= dx
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enddo
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END_PROVIDER
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double precision function knowles_function(alpha,m,x)
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implicit none
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BEGIN_DOC
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! function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
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! the Log "m" function ( equation (7) in the paper )
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END_DOC
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double precision, intent(in) :: alpha,x
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integer, intent(in) :: m
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knowles_function = -alpha * dlog(1.d0-x**m)
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!knowles_function = 1.d0
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end
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double precision function derivative_knowles_function(alpha,m,x)
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implicit none
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BEGIN_DOC
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! derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
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END_DOC
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double precision, intent(in) :: alpha,x
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integer, intent(in) :: m
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derivative_knowles_function = m x**(m-1) / (alpha * dlog(1.d0-x**m))
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derivative_knowles_function = alpha * dble(m) * x**(m-1) / (1.d0 - x**m)
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end
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BEGIN_PROVIDER [double precision, alpha_knowles, (100)]
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implicit none
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integer :: i
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BEGIN_DOC
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! recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996)
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! as a function of the nuclear charge
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END_DOC
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! H-He
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alpha_knowles(1) = 5.d0
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alpha_knowles(2) = 5.d0
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! Li-Be
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alpha_knowles(3) = 7.d0
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alpha_knowles(4) = 7.d0
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! B-Ne
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do i = 5, 10
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alpha_knowles(i) = 5.d0
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enddo
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! Na-Mg
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do i = 11, 12
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alpha_knowles(i) = 7.d0
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enddo
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! Al-Ar
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do i = 13, 18
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alpha_knowles(i) = 5.d0
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enddo
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! K-Ca
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do i = 19, 20
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alpha_knowles(i) = 7.d0
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enddo
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! Sc-Zn
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do i = 21, 30
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alpha_knowles(i) = 5.d0
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enddo
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! Ga-Kr
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do i = 31, 36
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alpha_knowles(i) = 7.d0
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enddo
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END_PROVIDER
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24
plugins/DFT_Utils/test_integration_3d_density.irp.f
Normal file
24
plugins/DFT_Utils/test_integration_3d_density.irp.f
Normal file
@ -0,0 +1,24 @@
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program pouet
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print*,'coucou'
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read_wf = .True.
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touch read_wf
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print*,'m_knowles = ',m_knowles
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call routine
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end
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subroutine routine
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implicit none
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integer :: i
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double precision :: accu(2)
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accu = 0.d0
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do i = 1, nucl_num
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accu(1) += integral_density_alpha_knowles_becke_per_atom(i)
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accu(2) += integral_density_beta_knowles_becke_per_atom(i)
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enddo
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print*,'accu(1) = ',accu(1)
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print*,'Nalpha = ',elec_alpha_num
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print*,'accu(2) = ',accu(2)
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print*,'Nalpha = ',elec_beta_num
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end
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@ -1,80 +0,0 @@
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program two_bod_ab_dm
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implicit none
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read_wf = .True.
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touch read_wf
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call routine
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end
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subroutine routine
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implicit none
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integer :: i,j,k,l
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double precision :: dx1,dx2
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double precision :: interval_1,interval_2
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integer :: nx1,nx2
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double precision :: r1(3),r2(3)
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double precision :: xmin_1,xmax_1,xmin_2,xmax_2
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double precision :: compute_extra_diag_two_body_dm_ab,two_bod_extra_diag
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double precision :: compute_diag_two_body_dm_ab,two_bod_diag
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double precision,allocatable :: mos_array_r1(:),mos_array_r2(:)
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double precision :: test_diag, test_extra_diag
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double precision, allocatable :: x_array(:),y_array(:),z_diag_array(:),z_extra_diag_array(:),z_total_array(:)
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allocate(mos_array_r1(mo_tot_num),mos_array_r2(mo_tot_num))
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! He triplet S
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! r1 = x
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! r2 = z
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nx1 = 100
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nx2 = 100
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allocate(x_array(nx1),y_array(nx2),z_diag_array(nx1),z_extra_diag_array(nx1),z_total_array(nx1))
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xmin_1 = -2.d0
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xmax_1 = 2.d0
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xmin_2 = -2.d0
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xmax_2 = 2.d0
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interval_1 = xmax_1 - xmin_1
|
||||
interval_2 = xmax_2 - xmin_2
|
||||
dx1 = interval_1/dble(nx1)
|
||||
dx2 = interval_2/dble(nx2)
|
||||
r1 = 0.d0
|
||||
r2 = 0.d0
|
||||
|
||||
double precision :: x_tmp,y_tmp
|
||||
x_tmp = xmin_1
|
||||
do i = 1, nx1
|
||||
x_array(i) = x_tmp
|
||||
write(i_unit_x_two_body_dm_ab,'(10000(F16.10,X))')x_array(i)
|
||||
x_tmp += dx1
|
||||
enddo
|
||||
x_tmp = xmin_2
|
||||
do i = 1, nx1
|
||||
y_array(i) = x_tmp
|
||||
write(i_unit_y_two_body_dm_ab,'(10000(F16.10,X))')x_array(i)
|
||||
x_tmp += dx2
|
||||
enddo
|
||||
|
||||
|
||||
! initialization
|
||||
r1(1) = xmin_1
|
||||
do i = 1, nx1
|
||||
r2(3) = xmin_2
|
||||
do j = 1, nx2
|
||||
two_bod_extra_diag = compute_extra_diag_two_body_dm_ab(r1,r2)
|
||||
two_bod_diag = compute_diag_two_body_dm_ab(r1,r2)
|
||||
z_diag_array(j) = two_bod_diag
|
||||
z_extra_diag_array(j) = two_bod_extra_diag
|
||||
z_total_array(j) = two_bod_extra_diag + two_bod_diag
|
||||
! write(i_unit_two_body_dm_ab,'(100(F16.10,X))')r1(1),r2(3),two_bod_diag,two_bod_extra_diag,two_bod_diag+two_bod_extra_diag
|
||||
r2(3) += dx2
|
||||
enddo
|
||||
write(i_unit_z_two_body_diag_dm_ab,'(10000(F16.10,X))')z_diag_array(:)
|
||||
write(i_unit_z_two_body_extra_diag_dm_ab,'(10000(F16.10,X))')z_extra_diag_array(:)
|
||||
write(i_unit_z_two_body_total_dm_ab,'(10000(F16.10,X))')z_total_array(:)
|
||||
r1(1) += dx1
|
||||
enddo
|
||||
|
||||
deallocate(mos_array_r1,mos_array_r2)
|
||||
|
||||
end
|
||||
@ -242,7 +242,24 @@ BEGIN_PROVIDER [double precision, two_body_dm_ab_big_array, (n_act_orb,n_act_orb
|
||||
if(degree>2)cycle
|
||||
call get_excitation(psi_det(1,1,i),psi_det(1,1,j),exc,degree,phase,N_int)
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
! if(i==3.or.j==3)then
|
||||
! print*,'i,j = ',i,j
|
||||
! call debug_det(psi_det(1,1,i),N_int)
|
||||
! call debug_det(psi_det(1,1,j),N_int)
|
||||
! print*,degree,s1,s2
|
||||
! print*,h1,p1,h2,p2
|
||||
! print*,phase
|
||||
! pause
|
||||
! endif
|
||||
contrib = 0.5d0 * psi_coef(i,1) * psi_coef(j,1) * phase
|
||||
! print*,'coucou'
|
||||
! print*,'i,j = ',i,j
|
||||
! print*,'contrib = ',contrib
|
||||
! print*,h1,p1,h2,p2
|
||||
! print*,'s1,s2',s1,s2
|
||||
! call debug_det(psi_det(1,1,i),N_int)
|
||||
! call debug_det(psi_det(1,1,j),N_int)
|
||||
! pause
|
||||
if(degree==2)then ! case of the DOUBLE EXCITATIONS ************************************
|
||||
if(s1==s2)cycle ! Only the alpha/beta two body density matrix
|
||||
! <J| a^{\dagger}_{p1 s1} a^{\dagger}_{p2 s2} a_{h2 s2} a_{h1 s1} |I> * c_I * c_J
|
||||
@ -288,7 +305,7 @@ end
|
||||
|
||||
double precision function compute_extra_diag_two_body_dm_ab(r1,r2)
|
||||
implicit none
|
||||
double precision :: r1(3),r2(3)
|
||||
double precision, intent(in) :: r1(3),r2(3)
|
||||
integer :: i,j,k,l
|
||||
double precision :: mos_array_r1(mo_tot_num),mos_array_r2(mo_tot_num)
|
||||
double precision :: contrib
|
||||
@ -298,16 +315,16 @@ double precision function compute_extra_diag_two_body_dm_ab(r1,r2)
|
||||
call give_all_act_mos_at_r(r1,mos_array_r1)
|
||||
call give_all_act_mos_at_r(r2,mos_array_r2)
|
||||
do l = 1, n_act_orb ! p2
|
||||
contrib = mos_array_r2(l)
|
||||
! if(dabs(contrib).lt.threshld_two_bod_dm)cycle
|
||||
do k = 1, n_act_orb ! h2
|
||||
! contrib *= mos_array_r2(k)
|
||||
! if(dabs(contrib*mos_array_r2(k)).lt.threshld_two_bod_dm)cycle
|
||||
do j = 1, n_act_orb ! p1
|
||||
! contrib *= mos_array_r1(j)
|
||||
! if(dabs(contrib).lt.threshld_two_bod_dm)cycle
|
||||
do i = 1,n_act_orb ! h1
|
||||
double precision :: contrib_tmp
|
||||
! print*,'i,j',i,j
|
||||
! print*,mos_array_r1(i) , mos_array_r1(j)
|
||||
! print*,'k,l',k,l
|
||||
! print*,mos_array_r2(k) * mos_array_r2(l)
|
||||
! print*,'gama = ',two_body_dm_ab_big_array(i,j,k,l)
|
||||
! pause
|
||||
contrib_tmp = mos_array_r1(i) * mos_array_r1(j) * mos_array_r2(k) * mos_array_r2(l)
|
||||
compute_extra_diag_two_body_dm_ab += two_body_dm_ab_big_array(i,j,k,l) * contrib_tmp
|
||||
enddo
|
||||
|
||||
Loading…
Reference in New Issue
Block a user